REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bal_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYCNKKHTA EEYVKISDNN YVPFPEAFSD GGITWQLLHS SPETSSWTAI DATA SEQUENCE FNCPAGSSFA SHIHAGPGEY FLTKGKMEVR GGEQEGGSTA YAPSYGFESS DATA SEQUENCE GALHGKTFFP VESQFYMTFL GPLNFIDDNG KVIASIGWAE AQGAWLATK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 D N 0.009 120.428 120.400 0.030 0.000 2.414 2 D HA 0.378 5.020 4.640 0.004 0.000 0.241 2 D C -0.868 175.472 176.300 0.066 0.000 1.008 2 D CA -0.330 53.706 54.000 0.060 0.000 1.001 2 D CB 1.465 42.303 40.800 0.063 0.000 1.277 2 D HN 0.032 nan 8.370 nan 0.000 0.538 3 Y N 0.508 120.815 120.300 0.010 0.000 2.811 3 Y HA -0.014 4.538 4.550 0.002 0.000 0.334 3 Y C -0.358 175.549 175.900 0.011 0.000 1.247 3 Y CA -0.252 57.855 58.100 0.011 0.000 1.526 3 Y CB 0.291 38.758 38.460 0.011 0.000 1.284 3 Y HN 0.200 nan 8.280 nan 0.000 0.586 4 C N 8.088 126.886 119.300 -0.836 0.000 2.255 4 C HA 0.265 4.727 4.460 0.004 0.000 0.326 4 C C -0.228 174.318 174.990 -0.740 0.000 1.258 4 C CA -1.403 57.273 59.018 -0.571 0.000 1.676 4 C CB -1.066 26.474 27.740 -0.334 0.000 2.314 4 C HN 0.763 nan 8.230 nan 0.000 0.509 5 N N 3.388 121.900 118.700 -0.313 0.000 2.458 5 N HA 0.145 4.887 4.740 0.004 0.000 0.258 5 N C -0.114 175.351 175.510 -0.076 0.000 1.219 5 N CA 0.464 53.469 53.050 -0.075 0.000 0.902 5 N CB 0.607 39.123 38.487 0.049 0.000 1.076 5 N HN 0.548 nan 8.380 nan 0.000 0.455 6 K N 1.890 122.293 120.400 0.005 0.000 2.318 6 K HA 0.453 4.775 4.320 0.004 0.000 0.249 6 K C -0.241 176.389 176.600 0.050 0.000 0.942 6 K CA -0.679 55.614 56.287 0.009 0.000 0.808 6 K CB 2.160 34.667 32.500 0.011 0.000 1.189 6 K HN 0.336 nan 8.250 nan 0.000 0.428 7 K N 0.626 121.052 120.400 0.044 0.000 2.221 7 K HA 0.235 4.557 4.320 0.004 0.000 0.243 7 K C -0.321 176.338 176.600 0.098 0.000 0.968 7 K CA -0.759 55.572 56.287 0.074 0.000 0.846 7 K CB 0.960 33.497 32.500 0.062 0.000 1.141 7 K HN 0.489 nan 8.250 nan 0.000 0.434 8 H N 1.159 120.241 119.070 0.019 0.000 3.094 8 H HA -0.010 4.548 4.556 0.003 0.000 0.320 8 H C -0.710 174.628 175.328 0.017 0.000 1.000 8 H CA 0.710 56.769 56.048 0.019 0.000 1.413 8 H CB 0.557 30.329 29.762 0.018 0.000 1.405 8 H HN 0.453 nan 8.280 nan 0.000 0.586 9 T N 4.354 118.710 114.554 -0.330 0.000 2.919 9 T HA 0.283 4.636 4.350 0.004 0.000 0.302 9 T C 0.252 174.797 174.700 -0.259 0.000 1.031 9 T CA 0.025 61.988 62.100 -0.228 0.000 1.127 9 T CB 0.495 69.253 68.868 -0.184 0.000 0.952 9 T HN 0.699 nan 8.240 nan 0.000 0.540 10 A N 3.385 126.170 122.820 -0.058 0.000 2.477 10 A HA 0.348 4.670 4.320 0.004 0.000 0.246 10 A C 0.396 177.987 177.584 0.012 0.000 1.078 10 A CA -0.481 51.569 52.037 0.022 0.000 0.770 10 A CB 0.017 19.044 19.000 0.045 0.000 1.011 10 A HN 0.822 nan 8.150 nan 0.000 0.494 11 E N 0.830 121.066 120.200 0.060 0.000 2.374 11 E HA 0.438 4.790 4.350 0.004 0.000 0.260 11 E C -0.299 176.343 176.600 0.071 0.000 1.101 11 E CA 0.185 56.618 56.400 0.055 0.000 0.907 11 E CB 0.663 30.411 29.700 0.081 0.000 1.014 11 E HN 0.697 nan 8.360 nan 0.000 0.427 12 E N 0.372 120.616 120.200 0.073 0.000 2.343 12 E HA 0.395 4.748 4.350 0.004 0.000 0.270 12 E C -1.547 175.144 176.600 0.153 0.000 0.895 12 E CA -0.948 55.514 56.400 0.103 0.000 0.767 12 E CB 1.949 31.708 29.700 0.098 0.000 1.248 12 E HN 0.389 nan 8.360 nan 0.000 0.440 13 Y N 1.076 121.389 120.300 0.023 0.000 2.386 13 Y HA 0.479 5.031 4.550 0.003 0.000 0.334 13 Y C -1.861 174.049 175.900 0.018 0.000 1.002 13 Y CA -0.715 57.394 58.100 0.016 0.000 1.068 13 Y CB 1.279 39.747 38.460 0.014 0.000 1.203 13 Y HN 0.289 nan 8.280 nan 0.000 0.443 14 V N 6.503 126.008 119.914 -0.681 0.000 2.482 14 V HA 0.336 4.458 4.120 0.004 0.000 0.295 14 V C -0.666 175.005 176.094 -0.705 0.000 1.026 14 V CA -1.049 60.917 62.300 -0.556 0.000 0.856 14 V CB 1.454 33.127 31.823 -0.251 0.000 1.001 14 V HN 0.641 nan 8.190 nan 0.000 0.424 15 K N 5.096 125.127 120.400 -0.614 0.000 2.322 15 K HA 0.461 4.783 4.320 0.004 0.000 0.283 15 K C -0.649 175.834 176.600 -0.194 0.000 1.042 15 K CA 0.057 56.138 56.287 -0.344 0.000 0.958 15 K CB 0.544 32.965 32.500 -0.131 0.000 0.984 15 K HN 0.622 nan 8.250 nan 0.000 0.473 16 I N 3.929 124.421 120.570 -0.132 0.000 2.291 16 I HA 0.148 4.321 4.170 0.004 0.000 0.290 16 I C -0.371 175.721 176.117 -0.041 0.000 1.050 16 I CA -0.301 60.932 61.300 -0.111 0.000 1.245 16 I CB 1.174 39.129 38.000 -0.075 0.000 1.405 16 I HN 0.499 nan 8.210 nan 0.000 0.478 17 S N 4.402 120.071 115.700 -0.051 0.000 2.475 17 S HA 0.198 4.671 4.470 0.004 0.000 0.298 17 S C 0.592 175.244 174.600 0.087 0.000 1.119 17 S CA -0.747 57.465 58.200 0.019 0.000 1.085 17 S CB 1.716 64.921 63.200 0.008 0.000 1.028 17 S HN 0.522 nan 8.310 nan 0.000 0.489 18 D N 2.410 122.910 120.400 0.166 0.000 2.182 18 D HA -0.125 4.517 4.640 0.004 0.000 0.201 18 D C 1.129 177.573 176.300 0.241 0.000 0.986 18 D CA 1.306 55.473 54.000 0.279 0.000 0.847 18 D CB -0.283 40.604 40.800 0.145 0.000 0.942 18 D HN 0.500 nan 8.370 nan 0.000 0.467 19 N N 0.831 119.603 118.700 0.121 0.000 2.364 19 N HA -0.096 4.647 4.740 0.004 0.000 0.183 19 N C 1.004 176.552 175.510 0.063 0.000 1.022 19 N CA 0.626 53.722 53.050 0.078 0.000 0.883 19 N CB -0.113 38.399 38.487 0.040 0.000 0.965 19 N HN 0.159 nan 8.380 nan 0.000 0.438 20 N N -0.530 118.195 118.700 0.042 0.000 2.280 20 N HA 0.012 4.754 4.740 0.004 0.000 0.192 20 N C -0.674 174.844 175.510 0.014 0.000 1.109 20 N CA 0.007 53.059 53.050 0.004 0.000 0.855 20 N CB 0.155 38.639 38.487 -0.004 0.000 0.974 20 N HN 0.292 nan 8.380 nan 0.000 0.482 21 Y N 0.906 121.249 120.300 0.072 0.000 2.425 21 Y HA 0.160 4.713 4.550 0.005 0.000 0.331 21 Y C 0.930 176.893 175.900 0.106 0.000 1.157 21 Y CA -0.460 57.695 58.100 0.093 0.000 1.372 21 Y CB 0.760 39.263 38.460 0.072 0.000 1.253 21 Y HN -0.208 nan 8.280 nan 0.000 0.536 22 V N 1.446 121.544 119.914 0.307 0.000 3.001 22 V HA 0.690 4.812 4.120 0.004 0.000 0.314 22 V C -2.971 173.376 176.094 0.422 0.000 1.099 22 V CA -3.546 58.906 62.300 0.252 0.000 0.989 22 V CB 1.992 33.878 31.823 0.104 0.000 1.040 22 V HN 0.443 nan 8.190 nan 0.000 0.434 23 P HA 0.184 nan 4.420 nan 0.000 0.267 23 P C -0.868 176.701 177.300 0.449 0.000 1.205 23 P CA 0.275 63.571 63.100 0.327 0.000 0.765 23 P CB -0.006 31.804 31.700 0.184 0.000 0.828 24 F N 6.514 126.631 119.950 0.278 0.000 2.429 24 F HA 0.271 4.800 4.527 0.003 0.000 0.348 24 F C -1.611 174.233 175.800 0.073 0.000 1.109 24 F CA -2.490 55.560 58.000 0.084 0.000 1.232 24 F CB -0.032 38.964 39.000 -0.008 0.000 1.157 24 F HN 0.294 nan 8.300 nan 0.000 0.564 25 P HA -0.098 nan 4.420 nan 0.000 0.259 25 P C -0.102 177.136 177.300 -0.103 0.000 1.163 25 P CA 0.520 63.449 63.100 -0.284 0.000 0.760 25 P CB 0.419 31.930 31.700 -0.314 0.000 0.762 26 E N 2.736 122.913 120.200 -0.039 0.000 2.204 26 E HA -0.160 4.192 4.350 0.004 0.000 0.195 26 E C 1.974 178.517 176.600 -0.096 0.000 0.990 26 E CA 1.318 57.705 56.400 -0.022 0.000 0.821 26 E CB -0.205 29.480 29.700 -0.025 0.000 0.750 26 E HN 0.571 nan 8.360 nan 0.000 0.477 27 A N 0.427 123.117 122.820 -0.217 0.000 2.067 27 A HA -0.103 4.220 4.320 0.004 0.000 0.219 27 A C 1.243 178.375 177.584 -0.754 0.000 1.158 27 A CA 0.938 52.665 52.037 -0.517 0.000 0.661 27 A CB -0.246 18.309 19.000 -0.742 0.000 0.801 27 A HN 0.206 nan 8.150 nan 0.000 0.452 28 F N -0.294 119.540 119.950 -0.194 0.000 2.698 28 F HA 0.297 4.826 4.527 0.004 0.000 0.304 28 F C 0.753 176.678 175.800 0.209 0.000 1.108 28 F CA 0.348 58.250 58.000 -0.162 0.000 1.263 28 F CB 0.278 38.916 39.000 -0.603 0.000 1.013 28 F HN 0.179 nan 8.300 nan 0.000 0.532 29 S N -1.732 114.132 115.700 0.274 0.000 2.611 29 S HA 0.593 5.065 4.470 0.004 0.000 0.268 29 S C -2.012 172.655 174.600 0.113 0.000 1.156 29 S CA -0.878 57.464 58.200 0.237 0.000 0.817 29 S CB 2.742 66.109 63.200 0.279 0.000 1.122 29 S HN -0.044 nan 8.310 nan 0.000 0.466 30 D N -0.834 119.606 120.400 0.067 0.000 2.780 30 D HA 0.695 5.338 4.640 0.004 0.000 0.242 30 D C 0.154 176.472 176.300 0.031 0.000 1.135 30 D CA 1.196 55.231 54.000 0.059 0.000 0.859 30 D CB 1.484 42.336 40.800 0.086 0.000 1.530 30 D HN 1.459 nan 8.370 nan 0.000 0.493 31 G N 1.401 110.219 108.800 0.029 0.000 2.662 31 G HA2 0.224 4.186 3.960 0.004 0.000 0.686 31 G HA3 0.224 4.186 3.960 0.004 0.000 0.686 31 G C 0.441 175.343 174.900 0.004 0.000 1.271 31 G CA -0.385 44.721 45.100 0.011 0.000 0.816 31 G HN 0.852 nan 8.290 nan 0.000 0.608 32 G N -0.230 108.570 108.800 -0.000 0.000 3.353 32 G HA2 0.451 4.413 3.960 0.004 0.000 0.247 32 G HA3 0.451 4.413 3.960 0.004 0.000 0.247 32 G C 0.740 175.649 174.900 0.015 0.000 1.025 32 G CA -0.114 44.997 45.100 0.017 0.000 1.863 32 G HN 0.801 nan 8.290 nan 0.000 0.635 33 I N 1.897 122.469 120.570 0.002 0.000 2.618 33 I HA 0.146 4.318 4.170 0.004 0.000 0.284 33 I C 0.982 177.212 176.117 0.189 0.000 1.146 33 I CA 0.286 61.582 61.300 -0.006 0.000 1.425 33 I CB 0.833 38.723 38.000 -0.183 0.000 1.383 33 I HN 0.250 nan 8.210 nan 0.000 0.562 34 T N 3.500 118.187 114.554 0.222 0.000 2.924 34 T HA 0.699 5.051 4.350 0.004 0.000 0.291 34 T C -0.820 174.246 174.700 0.610 0.000 1.045 34 T CA -0.717 61.631 62.100 0.414 0.000 1.015 34 T CB 2.386 71.415 68.868 0.269 0.000 1.103 34 T HN 0.765 nan 8.240 nan 0.000 0.496 35 W N 0.038 121.573 121.300 0.392 0.000 2.923 35 W HA 0.677 5.340 4.660 0.004 0.000 0.373 35 W C -2.389 174.181 176.519 0.085 0.000 1.205 35 W CA -1.259 56.200 57.345 0.189 0.000 1.180 35 W CB 0.783 30.221 29.460 -0.036 0.000 1.477 35 W HN 0.822 nan 8.180 nan 0.000 0.581 36 Q N 1.528 120.941 119.800 -0.645 0.000 2.284 36 Q HA 0.398 4.740 4.340 0.004 0.000 0.269 36 Q C -1.515 173.647 176.000 -1.397 0.000 1.026 36 Q CA -1.093 53.995 55.803 -1.192 0.000 0.831 36 Q CB 3.465 31.638 28.738 -0.940 0.000 1.322 36 Q HN 0.415 nan 8.270 nan 0.000 0.419 37 L N 3.495 123.425 121.223 -2.154 0.000 2.290 37 L HA 0.265 4.608 4.340 0.004 0.000 0.284 37 L C -0.240 176.049 176.870 -0.968 0.000 1.078 37 L CA 0.570 54.633 54.840 -1.294 0.000 0.815 37 L CB 0.530 41.798 42.059 -1.318 0.000 1.162 37 L HN 0.822 nan 8.230 nan 0.000 0.435 38 L N 4.400 125.360 121.223 -0.439 0.000 2.425 38 L HA 0.273 4.616 4.340 0.004 0.000 0.215 38 L C 0.233 177.083 176.870 -0.035 0.000 1.065 38 L CA -0.038 54.656 54.840 -0.244 0.000 0.842 38 L CB -0.030 41.958 42.059 -0.118 0.000 1.033 38 L HN 0.661 nan 8.230 nan 0.000 0.474 39 H N -0.946 118.079 119.070 -0.076 0.000 3.094 39 H HA 0.340 4.898 4.556 0.003 0.000 0.335 39 H C -1.801 173.588 175.328 0.102 0.000 1.254 39 H CA -0.371 55.676 56.048 -0.000 0.000 1.240 39 H CB 2.126 31.896 29.762 0.014 0.000 1.936 39 H HN -0.221 nan 8.280 nan 0.000 0.536 40 S N 1.798 117.110 115.700 -0.645 0.000 2.557 40 S HA 0.358 4.830 4.470 0.004 0.000 0.291 40 S C -0.777 173.364 174.600 -0.764 0.000 1.116 40 S CA -0.584 57.385 58.200 -0.385 0.000 0.992 40 S CB 1.688 64.827 63.200 -0.102 0.000 1.028 40 S HN 0.489 nan 8.310 nan 0.000 0.484 41 S N 4.458 119.893 115.700 -0.441 0.000 2.426 41 S HA 0.283 4.755 4.470 0.004 0.000 0.236 41 S C -1.592 172.624 174.600 -0.639 0.000 1.368 41 S CA -1.268 56.724 58.200 -0.345 0.000 1.154 41 S CB 0.923 64.129 63.200 0.009 0.000 1.037 41 S HN 0.549 nan 8.310 nan 0.000 0.481 42 P HA -0.164 nan 4.420 nan 0.000 0.219 42 P C 1.024 178.038 177.300 -0.477 0.000 1.146 42 P CA 0.995 63.341 63.100 -1.257 0.000 0.808 42 P CB 0.514 31.587 31.700 -1.044 0.000 0.779 43 E N -0.387 119.642 120.200 -0.284 0.000 2.060 43 E HA -0.064 4.288 4.350 0.004 0.000 0.189 43 E C 1.677 178.244 176.600 -0.054 0.000 0.974 43 E CA 1.220 57.551 56.400 -0.115 0.000 0.808 43 E CB -0.100 29.550 29.700 -0.084 0.000 0.768 43 E HN 0.104 nan 8.360 nan 0.000 0.453 44 T N -0.346 114.173 114.554 -0.058 0.000 2.896 44 T HA -0.103 4.249 4.350 0.004 0.000 0.263 44 T C 1.151 175.891 174.700 0.067 0.000 1.050 44 T CA 1.233 63.343 62.100 0.016 0.000 1.140 44 T CB -0.053 68.838 68.868 0.038 0.000 0.877 44 T HN 0.376 nan 8.240 nan 0.000 0.457 45 S N 0.432 116.151 115.700 0.031 0.000 2.872 45 S HA -0.160 4.313 4.470 0.004 0.000 0.270 45 S C 0.299 175.122 174.600 0.371 0.000 1.345 45 S CA 0.432 58.758 58.200 0.210 0.000 1.080 45 S CB -2.609 60.764 63.200 0.288 0.000 1.328 45 S HN 0.858 nan 8.310 nan 0.000 0.692 46 S N 1.187 117.049 115.700 0.270 0.000 2.654 46 S HA 0.877 5.349 4.470 0.004 0.000 0.283 46 S C -0.074 174.840 174.600 0.522 0.000 1.180 46 S CA -0.048 58.379 58.200 0.379 0.000 1.021 46 S CB 1.054 64.388 63.200 0.223 0.000 1.018 46 S HN 1.533 nan 8.310 nan 0.000 0.532 47 W N -0.787 120.676 121.300 0.271 0.000 3.137 47 W HA 0.630 5.292 4.660 0.003 0.000 0.324 47 W C -1.945 174.774 176.519 0.334 0.000 1.253 47 W CA -0.917 56.595 57.345 0.277 0.000 1.183 47 W CB 0.383 30.015 29.460 0.287 0.000 1.424 47 W HN 0.604 nan 8.180 nan 0.000 0.566 48 T N 1.553 116.330 114.554 0.370 0.000 2.893 48 T HA 0.790 5.142 4.350 0.004 0.000 0.293 48 T C -0.693 174.058 174.700 0.085 0.000 1.027 48 T CA -0.205 61.948 62.100 0.088 0.000 0.988 48 T CB 2.052 70.910 68.868 -0.017 0.000 1.043 48 T HN 0.808 nan 8.240 nan 0.000 0.461 49 A N 2.176 124.979 122.820 -0.029 0.000 2.602 49 A HA 0.925 5.247 4.320 0.004 0.000 0.290 49 A C -1.783 175.623 177.584 -0.296 0.000 1.114 49 A CA -0.767 51.194 52.037 -0.126 0.000 0.683 49 A CB 1.325 20.408 19.000 0.138 0.000 1.281 49 A HN 0.889 nan 8.150 nan 0.000 0.416 50 I N -0.172 120.114 120.570 -0.474 0.000 2.647 50 I HA 0.795 4.968 4.170 0.004 0.000 0.295 50 I C -1.970 173.849 176.117 -0.497 0.000 1.078 50 I CA -0.904 60.219 61.300 -0.295 0.000 1.048 50 I CB 1.593 39.588 38.000 -0.008 0.000 1.239 50 I HN 0.545 nan 8.210 nan 0.000 0.421 51 F N 4.757 124.583 119.950 -0.208 0.000 2.576 51 F HA 0.539 5.069 4.527 0.004 0.000 0.313 51 F C -0.322 175.377 175.800 -0.168 0.000 1.078 51 F CA -0.851 57.056 58.000 -0.155 0.000 0.921 51 F CB 1.599 40.321 39.000 -0.462 0.000 1.232 51 F HN 0.295 nan 8.300 nan 0.000 0.459 52 N N 1.371 120.090 118.700 0.032 0.000 2.407 52 N HA 0.507 5.250 4.740 0.004 0.000 0.277 52 N C -1.713 173.703 175.510 -0.156 0.000 0.995 52 N CA -0.229 52.731 53.050 -0.151 0.000 0.903 52 N CB 1.766 40.037 38.487 -0.360 0.000 1.218 52 N HN 0.513 nan 8.380 nan 0.000 0.487 53 C N 3.102 122.245 119.300 -0.262 0.000 2.369 53 C HA 0.538 5.000 4.460 0.004 0.000 0.322 53 C C -2.143 172.694 174.990 -0.255 0.000 1.258 53 C CA -1.458 57.326 59.018 -0.390 0.000 1.487 53 C CB 1.799 28.946 27.740 -0.987 0.000 2.165 53 C HN 0.523 nan 8.230 nan 0.000 0.483 54 P HA 0.304 nan 4.420 nan 0.000 0.274 54 P C -0.373 176.863 177.300 -0.106 0.000 1.246 54 P CA -0.043 62.992 63.100 -0.109 0.000 0.795 54 P CB 0.508 32.164 31.700 -0.073 0.000 1.006 55 A N 1.355 124.129 122.820 -0.076 0.000 2.520 55 A HA 0.418 4.740 4.320 0.004 0.000 0.245 55 A C 1.447 178.974 177.584 -0.095 0.000 1.072 55 A CA 0.801 52.786 52.037 -0.086 0.000 0.761 55 A CB -1.616 17.360 19.000 -0.039 0.000 1.004 55 A HN 0.869 nan 8.150 nan 0.000 0.499 56 G N 1.487 110.156 108.800 -0.217 0.000 2.179 56 G HA2 -0.191 3.772 3.960 0.004 0.000 0.260 56 G HA3 -0.191 3.772 3.960 0.004 0.000 0.260 56 G C 0.567 175.438 174.900 -0.048 0.000 0.977 56 G CA 0.914 45.952 45.100 -0.103 0.000 0.641 56 G HN 2.109 nan 8.290 nan 0.000 0.533 57 S N -0.339 115.274 115.700 -0.146 0.000 2.652 57 S HA 0.867 5.340 4.470 0.004 0.000 0.270 57 S C 0.210 174.858 174.600 0.079 0.000 1.243 57 S CA 0.739 58.922 58.200 -0.027 0.000 0.999 57 S CB 2.236 65.372 63.200 -0.107 0.000 0.973 57 S HN 2.011 nan 8.310 nan 0.000 0.544 58 S N -0.216 115.538 115.700 0.089 0.000 2.643 58 S HA 0.713 5.185 4.470 0.004 0.000 0.270 58 S C -1.463 173.139 174.600 0.003 0.000 1.166 58 S CA -1.031 57.275 58.200 0.177 0.000 0.815 58 S CB 0.199 63.604 63.200 0.341 0.000 1.139 58 S HN 0.610 nan 8.310 nan 0.000 0.472 59 F N 1.028 121.155 119.950 0.296 0.000 2.470 59 F HA 0.788 5.317 4.527 0.004 0.000 0.329 59 F C 0.999 177.033 175.800 0.391 0.000 1.072 59 F CA -0.344 57.861 58.000 0.342 0.000 0.989 59 F CB 1.620 40.824 39.000 0.339 0.000 1.193 59 F HN 0.985 nan 8.300 nan 0.000 0.481 60 A N 1.085 124.321 122.820 0.694 0.000 2.386 60 A HA 0.388 4.710 4.320 0.004 0.000 0.246 60 A C 0.046 178.028 177.584 0.663 0.000 1.089 60 A CA -0.484 51.897 52.037 0.573 0.000 0.790 60 A CB -0.137 19.172 19.000 0.515 0.000 1.042 60 A HN 0.705 nan 8.150 nan 0.000 0.497 61 S N 1.953 117.905 115.700 0.420 0.000 2.546 61 S HA 0.386 4.859 4.470 0.004 0.000 0.290 61 S C 0.087 174.830 174.600 0.239 0.000 1.290 61 S CA 0.224 58.579 58.200 0.258 0.000 1.069 61 S CB -0.333 62.956 63.200 0.147 0.000 0.846 61 S HN 0.901 nan 8.310 nan 0.000 0.495 62 H N 0.180 119.206 119.070 -0.073 0.000 3.014 62 H HA 0.597 5.155 4.556 0.004 0.000 0.337 62 H C -1.635 173.552 175.328 -0.236 0.000 1.320 62 H CA -1.172 54.675 56.048 -0.334 0.000 1.128 62 H CB 0.581 29.748 29.762 -0.992 0.000 1.862 62 H HN 0.452 nan 8.280 nan 0.000 0.536 63 I N 1.640 122.095 120.570 -0.191 0.000 2.509 63 I HA 0.190 4.362 4.170 0.004 0.000 0.293 63 I C -0.093 175.943 176.117 -0.135 0.000 1.020 63 I CA -0.733 60.467 61.300 -0.167 0.000 1.088 63 I CB 2.043 39.987 38.000 -0.093 0.000 1.267 63 I HN 0.442 nan 8.210 nan 0.000 0.430 64 H N 4.885 123.857 119.070 -0.164 0.000 2.723 64 H HA 0.214 4.772 4.556 0.004 0.000 0.294 64 H C 0.622 175.922 175.328 -0.048 0.000 1.079 64 H CA -0.160 55.842 56.048 -0.077 0.000 1.411 64 H CB 1.781 31.465 29.762 -0.130 0.000 1.439 64 H HN 0.830 nan 8.280 nan 0.000 0.474 65 A N 3.737 126.596 122.820 0.065 0.000 1.968 65 A HA 0.087 4.409 4.320 0.004 0.000 0.217 65 A C 1.383 179.017 177.584 0.083 0.000 1.169 65 A CA 1.150 53.225 52.037 0.064 0.000 0.638 65 A CB 0.164 19.205 19.000 0.068 0.000 0.812 65 A HN 0.711 nan 8.150 nan 0.000 0.446 66 G N -1.572 107.298 108.800 0.116 0.000 2.798 66 G HA2 0.557 4.519 3.960 0.004 0.000 0.286 66 G HA3 0.557 4.519 3.960 0.004 0.000 0.286 66 G C -3.213 171.721 174.900 0.056 0.000 1.389 66 G CA -1.501 43.657 45.100 0.097 0.000 0.894 66 G HN -0.002 nan 8.290 nan 0.000 0.488 67 P HA 0.360 nan 4.420 nan 0.000 0.271 67 P C -0.089 177.119 177.300 -0.154 0.000 1.218 67 P CA 0.162 63.152 63.100 -0.183 0.000 0.780 67 P CB 1.645 33.311 31.700 -0.056 0.000 0.901 68 G N 1.606 110.199 108.800 -0.346 0.000 2.620 68 G HA2 0.514 4.476 3.960 0.004 0.000 0.301 68 G HA3 0.514 4.476 3.960 0.004 0.000 0.301 68 G C -1.464 173.226 174.900 -0.351 0.000 1.347 68 G CA -0.568 44.357 45.100 -0.291 0.000 0.971 68 G HN 0.448 nan 8.290 nan 0.000 0.488 69 E N 0.207 120.261 120.200 -0.244 0.000 2.234 69 E HA 0.408 4.760 4.350 0.004 0.000 0.266 69 E C -1.460 175.089 176.600 -0.084 0.000 0.877 69 E CA -0.751 55.555 56.400 -0.156 0.000 0.758 69 E CB 2.440 32.227 29.700 0.145 0.000 1.170 69 E HN 0.616 nan 8.360 nan 0.000 0.415 70 Y N 0.426 120.653 120.300 -0.122 0.000 2.509 70 Y HA 0.639 5.191 4.550 0.004 0.000 0.341 70 Y C -1.372 174.717 175.900 0.314 0.000 1.038 70 Y CA -1.723 56.436 58.100 0.100 0.000 1.089 70 Y CB 1.170 39.641 38.460 0.019 0.000 1.241 70 Y HN 0.518 nan 8.280 nan 0.000 0.468 71 F N 5.257 125.534 119.950 0.545 0.000 2.513 71 F HA 0.470 4.999 4.527 0.003 0.000 0.358 71 F C -1.547 174.553 175.800 0.500 0.000 1.118 71 F CA -1.435 56.839 58.000 0.457 0.000 1.037 71 F CB 0.915 40.141 39.000 0.375 0.000 1.276 71 F HN 0.640 nan 8.300 nan 0.000 0.446 72 L N 7.181 128.776 121.223 0.621 0.000 2.342 72 L HA 0.231 4.573 4.340 0.004 0.000 0.285 72 L C 1.127 178.040 176.870 0.072 0.000 1.095 72 L CA 0.453 55.491 54.840 0.330 0.000 0.843 72 L CB 0.864 43.102 42.059 0.299 0.000 1.201 72 L HN 0.740 nan 8.230 nan 0.000 0.445 73 T N 0.923 115.389 114.554 -0.147 0.000 3.051 73 T HA 0.216 4.569 4.350 0.004 0.000 0.255 73 T C 0.624 175.296 174.700 -0.047 0.000 1.085 73 T CA 0.304 62.245 62.100 -0.265 0.000 1.109 73 T CB 0.035 68.662 68.868 -0.401 0.000 0.921 73 T HN 0.494 nan 8.240 nan 0.000 0.488 74 K N 0.168 120.581 120.400 0.021 0.000 2.542 74 K HA 0.550 4.873 4.320 0.004 0.000 0.259 74 K C 0.015 176.657 176.600 0.071 0.000 0.932 74 K CA -0.435 55.878 56.287 0.042 0.000 0.820 74 K CB 2.241 34.748 32.500 0.013 0.000 1.345 74 K HN 0.297 nan 8.250 nan 0.000 0.432 75 G N 2.049 110.892 108.800 0.072 0.000 2.508 75 G HA2 -0.225 3.737 3.960 0.004 0.000 0.220 75 G HA3 -0.225 3.737 3.960 0.004 0.000 0.220 75 G C -1.264 173.668 174.900 0.054 0.000 1.287 75 G CA -0.188 44.953 45.100 0.068 0.000 0.916 75 G HN 0.608 nan 8.290 nan 0.000 0.574 76 K N -0.820 119.585 120.400 0.009 0.000 2.498 76 K HA 0.713 5.035 4.320 0.004 0.000 0.254 76 K C -0.808 175.702 176.600 -0.150 0.000 0.933 76 K CA -0.750 55.451 56.287 -0.143 0.000 0.806 76 K CB 1.635 33.986 32.500 -0.249 0.000 1.301 76 K HN 0.972 nan 8.250 nan 0.000 0.432 77 M N 3.186 122.613 119.600 -0.289 0.000 2.326 77 M HA 0.361 4.843 4.480 0.004 0.000 0.292 77 M C -1.668 174.349 176.300 -0.471 0.000 1.081 77 M CA -0.347 54.657 55.300 -0.493 0.000 0.919 77 M CB 2.116 34.392 32.600 -0.541 0.000 1.634 77 M HN 0.623 nan 8.290 nan 0.000 0.451 78 E N 3.794 123.709 120.200 -0.475 0.000 2.113 78 E HA 0.516 4.868 4.350 0.004 0.000 0.273 78 E C -1.262 175.121 176.600 -0.362 0.000 0.924 78 E CA -0.730 55.483 56.400 -0.311 0.000 0.764 78 E CB 2.164 31.772 29.700 -0.154 0.000 1.104 78 E HN 0.469 nan 8.360 nan 0.000 0.406 79 V N 3.117 122.832 119.914 -0.331 0.000 2.715 79 V HA 0.350 4.472 4.120 0.004 0.000 0.310 79 V C 0.626 176.586 176.094 -0.224 0.000 1.054 79 V CA -0.974 61.095 62.300 -0.386 0.000 0.928 79 V CB 1.486 33.039 31.823 -0.450 0.000 1.007 79 V HN 0.803 nan 8.190 nan 0.000 0.437 80 R N 2.227 122.614 120.500 -0.189 0.000 3.627 80 R HA -0.221 4.121 4.340 0.004 0.000 0.281 80 R C 1.135 177.397 176.300 -0.063 0.000 1.140 80 R CA 0.774 56.843 56.100 -0.052 0.000 0.761 80 R CB -1.650 28.648 30.300 -0.004 0.000 1.181 80 R HN 1.675 nan 8.270 nan 0.000 0.472 81 G N -1.997 106.749 108.800 -0.090 0.000 2.176 81 G HA2 -0.068 3.894 3.960 0.004 0.000 0.232 81 G HA3 -0.068 3.894 3.960 0.004 0.000 0.232 81 G C 0.645 175.497 174.900 -0.080 0.000 0.986 81 G CA 0.127 45.180 45.100 -0.078 0.000 0.643 81 G HN 1.418 nan 8.290 nan 0.000 0.522 82 G N -0.559 108.185 108.800 -0.093 0.000 2.829 82 G HA2 0.052 4.014 3.960 0.004 0.000 0.628 82 G HA3 0.052 4.014 3.960 0.004 0.000 0.628 82 G C 0.366 175.238 174.900 -0.048 0.000 1.412 82 G CA 0.744 45.794 45.100 -0.084 0.000 0.864 82 G HN 1.232 nan 8.290 nan 0.000 0.544 83 E N -0.018 120.165 120.200 -0.028 0.000 2.204 83 E HA -0.226 4.126 4.350 0.004 0.000 0.195 83 E C 2.586 179.185 176.600 -0.001 0.000 0.990 83 E CA 1.733 58.133 56.400 -0.001 0.000 0.821 83 E CB -0.095 29.622 29.700 0.030 0.000 0.750 83 E HN 0.619 nan 8.360 nan 0.000 0.477 84 Q N -0.006 119.789 119.800 -0.008 0.000 2.364 84 Q HA -0.128 4.215 4.340 0.004 0.000 0.207 84 Q C 0.460 176.450 176.000 -0.017 0.000 0.970 84 Q CA 0.972 56.770 55.803 -0.009 0.000 0.888 84 Q CB 0.231 28.962 28.738 -0.013 0.000 0.951 84 Q HN 0.199 nan 8.270 nan 0.000 0.469 85 E N -0.043 120.142 120.200 -0.025 0.000 2.869 85 E HA 0.254 4.606 4.350 0.004 0.000 0.207 85 E C 0.295 176.883 176.600 -0.021 0.000 0.986 85 E CA 0.112 56.496 56.400 -0.026 0.000 1.131 85 E CB 0.722 30.399 29.700 -0.038 0.000 1.098 85 E HN 0.518 nan 8.360 nan 0.000 0.459 86 G N 0.487 109.279 108.800 -0.013 0.000 2.184 86 G HA2 -0.290 3.673 3.960 0.004 0.000 0.264 86 G HA3 -0.290 3.673 3.960 0.004 0.000 0.264 86 G C 0.702 175.597 174.900 -0.009 0.000 0.975 86 G CA 0.303 45.398 45.100 -0.008 0.000 0.642 86 G HN 0.534 nan 8.290 nan 0.000 0.536 87 G N -0.753 108.036 108.800 -0.019 0.000 2.773 87 G HA2 0.655 4.618 3.960 0.004 0.000 0.186 87 G HA3 0.655 4.618 3.960 0.004 0.000 0.186 87 G C -0.090 174.797 174.900 -0.022 0.000 1.411 87 G CA 0.572 45.657 45.100 -0.025 0.000 1.054 87 G HN 0.887 nan 8.290 nan 0.000 0.579 88 S N -1.198 114.478 115.700 -0.041 0.000 2.513 88 S HA 0.647 5.120 4.470 0.004 0.000 0.299 88 S C -0.772 173.787 174.600 -0.069 0.000 1.087 88 S CA -0.386 57.799 58.200 -0.025 0.000 1.012 88 S CB 1.966 65.169 63.200 0.005 0.000 1.044 88 S HN 0.479 nan 8.310 nan 0.000 0.485 89 T N 2.586 117.115 114.554 -0.042 0.000 2.809 89 T HA 0.625 4.977 4.350 0.004 0.000 0.296 89 T C -0.296 174.335 174.700 -0.114 0.000 1.015 89 T CA -0.364 61.661 62.100 -0.126 0.000 0.954 89 T CB 1.104 69.914 68.868 -0.096 0.000 0.950 89 T HN 0.691 nan 8.240 nan 0.000 0.450 90 A N 3.687 126.395 122.820 -0.188 0.000 2.301 90 A HA 0.773 5.096 4.320 0.004 0.000 0.312 90 A C -1.270 176.203 177.584 -0.185 0.000 1.182 90 A CA -0.519 51.485 52.037 -0.055 0.000 0.826 90 A CB 0.414 19.430 19.000 0.027 0.000 1.134 90 A HN 0.806 nan 8.150 nan 0.000 0.501 91 Y N 0.821 121.170 120.300 0.081 0.000 2.409 91 Y HA 0.543 5.095 4.550 0.004 0.000 0.343 91 Y C 0.689 176.656 175.900 0.112 0.000 0.973 91 Y CA -0.372 57.775 58.100 0.078 0.000 1.064 91 Y CB 1.977 40.475 38.460 0.063 0.000 1.207 91 Y HN 0.853 nan 8.280 nan 0.000 0.452 92 A N 5.302 128.267 122.820 0.242 0.000 2.440 92 A HA 0.492 4.814 4.320 0.004 0.000 0.251 92 A C -2.229 175.471 177.584 0.194 0.000 1.089 92 A CA -1.117 51.042 52.037 0.204 0.000 0.779 92 A CB -0.434 18.649 19.000 0.139 0.000 1.022 92 A HN 0.517 nan 8.150 nan 0.000 0.492 93 P HA 0.527 nan 4.420 nan 0.000 0.288 93 P C -0.698 176.802 177.300 0.334 0.000 1.267 93 P CA -0.206 63.070 63.100 0.293 0.000 0.815 93 P CB 1.506 33.406 31.700 0.334 0.000 0.989 94 S N 1.349 117.307 115.700 0.430 0.000 2.615 94 S HA 0.589 5.061 4.470 0.004 0.000 0.269 94 S C -1.626 173.247 174.600 0.456 0.000 1.161 94 S CA -0.768 57.657 58.200 0.376 0.000 0.817 94 S CB 1.530 64.917 63.200 0.311 0.000 1.131 94 S HN 0.564 nan 8.310 nan 0.000 0.467 95 Y N 0.036 120.409 120.300 0.120 0.000 2.570 95 Y HA 0.792 5.344 4.550 0.004 0.000 0.345 95 Y C -0.312 175.342 175.900 -0.410 0.000 1.014 95 Y CA -0.059 57.978 58.100 -0.105 0.000 1.063 95 Y CB 1.872 40.253 38.460 -0.132 0.000 1.272 95 Y HN 1.270 nan 8.280 nan 0.000 0.477 96 G N 3.027 110.534 108.800 -2.156 0.000 2.733 96 G HA2 0.452 4.414 3.960 0.004 0.000 0.297 96 G HA3 0.452 4.414 3.960 0.004 0.000 0.297 96 G C -2.646 171.371 174.900 -1.472 0.000 1.422 96 G CA -0.721 43.292 45.100 -1.812 0.000 0.942 96 G HN 0.563 nan 8.290 nan 0.000 0.510 97 F N 1.873 121.358 119.950 -0.775 0.000 2.403 97 F HA 0.564 5.093 4.527 0.003 0.000 0.355 97 F C -0.431 175.241 175.800 -0.213 0.000 1.119 97 F CA -0.978 56.792 58.000 -0.383 0.000 1.007 97 F CB 1.792 40.716 39.000 -0.126 0.000 1.194 97 F HN 0.197 nan 8.300 nan 0.000 0.443 98 E N 4.620 124.400 120.200 -0.700 0.000 2.063 98 E HA 0.191 4.544 4.350 0.004 0.000 0.265 98 E C -0.208 175.923 176.600 -0.782 0.000 0.919 98 E CA -0.231 55.836 56.400 -0.555 0.000 0.756 98 E CB 1.325 30.772 29.700 -0.423 0.000 1.120 98 E HN 0.655 nan 8.360 nan 0.000 0.414 99 S N 1.724 117.051 115.700 -0.622 0.000 2.596 99 S HA 0.108 4.580 4.470 0.004 0.000 0.260 99 S C 0.681 175.144 174.600 -0.228 0.000 1.336 99 S CA -0.713 57.231 58.200 -0.427 0.000 0.993 99 S CB 1.037 64.186 63.200 -0.084 0.000 0.923 99 S HN 0.323 nan 8.310 nan 0.000 0.567 100 S N 0.366 116.006 115.700 -0.100 0.000 2.544 100 S HA 0.429 4.902 4.470 0.004 0.000 0.290 100 S C 1.425 176.008 174.600 -0.029 0.000 1.276 100 S CA 0.528 58.713 58.200 -0.024 0.000 1.075 100 S CB -0.991 62.223 63.200 0.022 0.000 0.849 100 S HN 2.177 nan 8.310 nan 0.000 0.494 101 G N 3.010 111.795 108.800 -0.025 0.000 2.213 101 G HA2 -0.123 3.840 3.960 0.004 0.000 0.236 101 G HA3 -0.123 3.840 3.960 0.004 0.000 0.236 101 G C 0.324 175.171 174.900 -0.088 0.000 0.991 101 G CA -0.042 45.034 45.100 -0.040 0.000 0.629 101 G HN 1.630 nan 8.290 nan 0.000 0.517 102 A N 0.337 123.068 122.820 -0.147 0.000 2.566 102 A HA 0.518 4.840 4.320 0.004 0.000 0.245 102 A C 0.303 177.689 177.584 -0.329 0.000 1.056 102 A CA 0.869 52.753 52.037 -0.256 0.000 0.757 102 A CB 0.400 19.143 19.000 -0.427 0.000 0.979 102 A HN 1.619 nan 8.150 nan 0.000 0.508 103 L N 3.897 124.980 121.223 -0.233 0.000 2.264 103 L HA 0.414 4.756 4.340 0.004 0.000 0.289 103 L C -0.292 176.503 176.870 -0.125 0.000 1.044 103 L CA 0.193 54.915 54.840 -0.197 0.000 0.807 103 L CB 0.481 42.484 42.059 -0.093 0.000 1.192 103 L HN 0.693 nan 8.230 nan 0.000 0.425 104 H N 4.441 123.323 119.070 -0.313 0.000 2.632 104 H HA 0.278 4.837 4.556 0.004 0.000 0.258 104 H C 1.043 176.199 175.328 -0.288 0.000 1.278 104 H CA -0.161 55.671 56.048 -0.360 0.000 1.352 104 H CB 1.252 30.677 29.762 -0.563 0.000 1.418 104 H HN 0.940 nan 8.280 nan 0.000 0.513 105 G N 1.875 110.661 108.800 -0.022 0.000 2.422 105 G HA2 -0.207 3.756 3.960 0.004 0.000 0.218 105 G HA3 -0.207 3.756 3.960 0.004 0.000 0.218 105 G C 0.770 175.708 174.900 0.064 0.000 1.146 105 G CA 0.578 45.685 45.100 0.011 0.000 0.769 105 G HN 0.444 nan 8.290 nan 0.000 0.547 106 K N 0.520 120.949 120.400 0.048 0.000 3.072 106 K HA 0.157 4.479 4.320 0.004 0.000 0.216 106 K C -0.893 175.746 176.600 0.065 0.000 1.253 106 K CA -0.291 56.055 56.287 0.098 0.000 0.891 106 K CB 0.139 32.670 32.500 0.051 0.000 1.224 106 K HN 0.024 nan 8.250 nan 0.000 0.570 107 T N 2.783 117.376 114.554 0.065 0.000 2.831 107 T HA 0.022 4.375 4.350 0.004 0.000 0.291 107 T C -0.559 174.081 174.700 -0.099 0.000 0.981 107 T CA 0.607 62.635 62.100 -0.121 0.000 1.174 107 T CB -0.207 68.599 68.868 -0.102 0.000 0.929 107 T HN 0.264 nan 8.240 nan 0.000 0.532 108 F N 3.904 123.547 119.950 -0.511 0.000 2.522 108 F HA 0.632 5.161 4.527 0.004 0.000 0.324 108 F C -1.401 173.934 175.800 -0.775 0.000 1.077 108 F CA -2.014 55.715 58.000 -0.452 0.000 0.944 108 F CB 1.219 40.082 39.000 -0.228 0.000 1.175 108 F HN 0.425 nan 8.300 nan 0.000 0.468 109 F N 6.202 125.634 119.950 -0.863 0.000 2.430 109 F HA 0.396 4.925 4.527 0.004 0.000 0.362 109 F C -2.037 173.242 175.800 -0.869 0.000 1.103 109 F CA -1.990 55.624 58.000 -0.643 0.000 1.045 109 F CB 1.175 39.948 39.000 -0.378 0.000 1.276 109 F HN 0.294 nan 8.300 nan 0.000 0.444 110 P HA -0.019 nan 4.420 nan 0.000 0.233 110 P C -0.017 177.222 177.300 -0.101 0.000 1.167 110 P CA 0.794 63.763 63.100 -0.219 0.000 0.770 110 P CB 0.817 32.516 31.700 -0.001 0.000 0.837 111 V N -1.034 118.831 119.914 -0.081 0.000 3.114 111 V HA 0.193 4.315 4.120 0.004 0.000 0.308 111 V C -0.560 175.520 176.094 -0.024 0.000 1.168 111 V CA -1.265 61.018 62.300 -0.030 0.000 1.015 111 V CB 2.646 34.469 31.823 -0.000 0.000 1.050 111 V HN -0.183 nan 8.190 nan 0.000 0.433 112 E N 1.982 122.165 120.200 -0.027 0.000 2.415 112 E HA 0.298 4.651 4.350 0.004 0.000 0.260 112 E C -0.590 175.993 176.600 -0.028 0.000 1.016 112 E CA 0.261 56.633 56.400 -0.045 0.000 0.924 112 E CB 0.485 30.160 29.700 -0.041 0.000 0.961 112 E HN 0.677 nan 8.360 nan 0.000 0.459 113 S N 3.522 119.189 115.700 -0.054 0.000 2.704 113 S HA 0.443 4.915 4.470 0.004 0.000 0.296 113 S C -1.115 173.467 174.600 -0.031 0.000 1.138 113 S CA -0.865 57.331 58.200 -0.006 0.000 0.875 113 S CB 1.919 65.180 63.200 0.101 0.000 1.151 113 S HN 0.628 nan 8.310 nan 0.000 0.500 114 Q N 0.468 120.305 119.800 0.061 0.000 2.309 114 Q HA 0.636 4.978 4.340 0.004 0.000 0.273 114 Q C -2.157 173.987 176.000 0.241 0.000 1.040 114 Q CA -0.740 55.111 55.803 0.079 0.000 0.834 114 Q CB 1.493 30.233 28.738 0.003 0.000 1.345 114 Q HN 0.728 nan 8.270 nan 0.000 0.414 115 F N 1.281 121.312 119.950 0.134 0.000 2.641 115 F HA 0.580 5.109 4.527 0.004 0.000 0.308 115 F C -2.357 173.666 175.800 0.371 0.000 1.105 115 F CA -1.025 57.099 58.000 0.206 0.000 0.964 115 F CB 1.038 40.152 39.000 0.191 0.000 1.294 115 F HN 0.527 nan 8.300 nan 0.000 0.442 116 Y N 5.246 125.698 120.300 0.253 0.000 2.387 116 Y HA 0.784 5.336 4.550 0.003 0.000 0.336 116 Y C -1.034 175.072 175.900 0.344 0.000 1.067 116 Y CA -1.160 57.060 58.100 0.199 0.000 1.114 116 Y CB 1.754 40.324 38.460 0.183 0.000 1.208 116 Y HN 1.030 nan 8.280 nan 0.000 0.458 117 M N 5.124 124.582 119.600 -0.236 0.000 2.413 117 M HA 0.388 4.870 4.480 0.004 0.000 0.287 117 M C -1.630 174.252 176.300 -0.697 0.000 1.186 117 M CA -0.430 54.688 55.300 -0.304 0.000 0.927 117 M CB 2.230 34.737 32.600 -0.156 0.000 1.715 117 M HN 0.788 nan 8.290 nan 0.000 0.478 118 T N 0.571 114.741 114.554 -0.639 0.000 2.823 118 T HA 0.760 5.112 4.350 0.004 0.000 0.279 118 T C -1.039 173.249 174.700 -0.687 0.000 0.998 118 T CA -0.475 61.324 62.100 -0.501 0.000 0.994 118 T CB 0.683 69.445 68.868 -0.177 0.000 0.960 118 T HN 0.374 nan 8.240 nan 0.000 0.448 119 F N 1.979 121.667 119.950 -0.436 0.000 2.520 119 F HA 0.631 5.160 4.527 0.003 0.000 0.322 119 F C -0.449 175.230 175.800 -0.202 0.000 1.103 119 F CA -1.568 56.164 58.000 -0.448 0.000 0.926 119 F CB 1.808 40.214 39.000 -0.990 0.000 1.154 119 F HN 0.454 nan 8.300 nan 0.000 0.453 120 L N 3.383 124.701 121.223 0.158 0.000 2.276 120 L HA 0.856 5.198 4.340 0.004 0.000 0.286 120 L C 0.055 177.085 176.870 0.268 0.000 1.024 120 L CA 0.131 55.096 54.840 0.208 0.000 0.826 120 L CB 0.323 42.470 42.059 0.146 0.000 1.211 120 L HN 0.856 nan 8.230 nan 0.000 0.422 121 G N 5.030 114.053 108.800 0.372 0.000 2.685 121 G HA2 -0.098 3.864 3.960 0.004 0.000 0.387 121 G HA3 -0.098 3.864 3.960 0.004 0.000 0.387 121 G C -3.128 172.029 174.900 0.428 0.000 1.324 121 G CA -0.474 44.827 45.100 0.336 0.000 0.878 121 G HN 0.633 nan 8.290 nan 0.000 0.527 122 P HA 0.611 nan 4.420 nan 0.000 0.280 122 P C -0.376 176.979 177.300 0.091 0.000 1.272 122 P CA -0.616 62.599 63.100 0.192 0.000 0.819 122 P CB 1.044 32.777 31.700 0.056 0.000 1.122 123 L N 1.842 123.067 121.223 0.003 0.000 2.298 123 L HA 0.361 4.703 4.340 0.004 0.000 0.284 123 L C 0.163 176.920 176.870 -0.188 0.000 1.013 123 L CA -0.634 54.069 54.840 -0.229 0.000 0.824 123 L CB 0.770 42.566 42.059 -0.439 0.000 1.221 123 L HN 0.205 nan 8.230 nan 0.000 0.418 124 N N 3.796 122.401 118.700 -0.158 0.000 2.469 124 N HA 0.267 5.009 4.740 0.004 0.000 0.239 124 N C -0.652 174.821 175.510 -0.061 0.000 1.053 124 N CA -0.064 52.960 53.050 -0.043 0.000 0.937 124 N CB 0.475 38.957 38.487 -0.009 0.000 1.163 124 N HN 0.264 nan 8.380 nan 0.000 0.509 125 F N 2.575 122.602 119.950 0.127 0.000 2.467 125 F HA 0.283 4.812 4.527 0.003 0.000 0.362 125 F C 1.343 177.232 175.800 0.147 0.000 1.090 125 F CA -0.610 57.516 58.000 0.210 0.000 1.202 125 F CB 0.420 39.628 39.000 0.346 0.000 1.113 125 F HN 0.292 nan 8.300 nan 0.000 0.541 126 I N -0.251 120.463 120.570 0.241 0.000 2.797 126 I HA 0.629 4.801 4.170 0.004 0.000 0.307 126 I C -0.700 175.497 176.117 0.134 0.000 1.033 126 I CA -1.227 60.162 61.300 0.147 0.000 1.071 126 I CB 1.872 39.919 38.000 0.077 0.000 1.255 126 I HN 0.452 nan 8.210 nan 0.000 0.445 127 D N 1.414 121.866 120.400 0.087 0.000 2.478 127 D HA 0.121 4.764 4.640 0.004 0.000 0.274 127 D C 0.352 176.681 176.300 0.048 0.000 1.234 127 D CA -0.310 53.727 54.000 0.062 0.000 1.069 127 D CB 0.334 41.158 40.800 0.039 0.000 1.113 127 D HN 0.509 nan 8.370 nan 0.000 0.571 128 D N -1.545 118.875 120.400 0.033 0.000 2.350 128 D HA -0.122 4.520 4.640 0.004 0.000 0.216 128 D C 0.657 176.968 176.300 0.018 0.000 0.968 128 D CA 0.812 54.827 54.000 0.024 0.000 0.894 128 D CB -0.213 40.596 40.800 0.016 0.000 0.909 128 D HN 0.364 nan 8.370 nan 0.000 0.520 129 N N -0.478 118.234 118.700 0.019 0.000 2.214 129 N HA 0.097 4.839 4.740 0.004 0.000 0.214 129 N C 0.967 176.486 175.510 0.016 0.000 1.132 129 N CA 0.581 53.640 53.050 0.014 0.000 0.856 129 N CB 0.477 38.972 38.487 0.012 0.000 1.020 129 N HN 0.054 nan 8.380 nan 0.000 0.509 130 G N 0.508 109.322 108.800 0.022 0.000 2.162 130 G HA2 -0.264 3.698 3.960 0.004 0.000 0.260 130 G HA3 -0.264 3.698 3.960 0.004 0.000 0.260 130 G C -0.345 174.570 174.900 0.026 0.000 0.976 130 G CA 0.221 45.334 45.100 0.021 0.000 0.655 130 G HN 0.253 nan 8.290 nan 0.000 0.533 131 K N 0.593 121.011 120.400 0.031 0.000 2.174 131 K HA 0.522 4.845 4.320 0.004 0.000 0.275 131 K C 0.653 177.283 176.600 0.050 0.000 1.015 131 K CA -0.685 55.622 56.287 0.033 0.000 0.933 131 K CB 1.993 34.509 32.500 0.027 0.000 1.025 131 K HN 0.114 nan 8.250 nan 0.000 0.463 132 V N 4.941 124.886 119.914 0.051 0.000 2.485 132 V HA -0.005 4.117 4.120 0.004 0.000 0.287 132 V C 1.781 177.924 176.094 0.082 0.000 1.022 132 V CA 0.110 62.453 62.300 0.073 0.000 1.067 132 V CB -0.322 31.535 31.823 0.057 0.000 0.967 132 V HN 0.724 nan 8.190 nan 0.000 0.479 133 I N 1.934 122.577 120.570 0.122 0.000 3.708 133 I HA 0.659 4.832 4.170 0.004 0.000 0.302 133 I C 0.764 176.962 176.117 0.136 0.000 1.255 133 I CA 0.396 61.761 61.300 0.108 0.000 1.362 133 I CB 0.386 38.444 38.000 0.097 0.000 1.100 133 I HN 0.570 nan 8.210 nan 0.000 0.434 134 A N 0.701 123.642 122.820 0.202 0.000 2.532 134 A HA 0.567 4.889 4.320 0.004 0.000 0.296 134 A C -0.836 176.858 177.584 0.183 0.000 1.058 134 A CA -0.315 51.837 52.037 0.191 0.000 0.729 134 A CB 1.363 20.534 19.000 0.285 0.000 1.285 134 A HN 0.060 nan 8.150 nan 0.000 0.396 135 S N 2.763 118.507 115.700 0.073 0.000 2.461 135 S HA 0.546 5.018 4.470 0.004 0.000 0.322 135 S C -0.350 174.225 174.600 -0.040 0.000 1.063 135 S CA -0.500 57.719 58.200 0.032 0.000 1.120 135 S CB -0.399 62.804 63.200 0.004 0.000 0.968 135 S HN 0.475 nan 8.310 nan 0.000 0.467 136 I N 5.389 125.940 120.570 -0.033 0.000 2.291 136 I HA 0.385 4.557 4.170 0.004 0.000 0.290 136 I C 1.060 177.025 176.117 -0.253 0.000 1.050 136 I CA -0.153 61.037 61.300 -0.183 0.000 1.245 136 I CB 0.256 38.141 38.000 -0.192 0.000 1.405 136 I HN 0.675 nan 8.210 nan 0.000 0.478 137 G N 6.260 114.813 108.800 -0.411 0.000 2.971 137 G HA2 0.311 4.273 3.960 0.004 0.000 0.235 137 G HA3 0.311 4.273 3.960 0.004 0.000 0.235 137 G C 0.808 175.074 174.900 -1.057 0.000 1.351 137 G CA -0.468 44.328 45.100 -0.507 0.000 1.039 137 G HN 0.677 nan 8.290 nan 0.000 0.563 138 W N -0.363 120.397 121.300 -0.899 0.000 2.338 138 W HA -0.036 4.627 4.660 0.005 0.000 0.304 138 W C 1.825 178.081 176.519 -0.438 0.000 1.212 138 W CA 1.687 58.569 57.345 -0.772 0.000 1.264 138 W CB -1.258 28.047 29.460 -0.259 0.000 1.142 138 W HN 0.443 nan 8.180 nan 0.000 0.512 139 A N 1.621 123.528 122.820 -1.521 0.000 1.898 139 A HA -0.195 4.127 4.320 0.004 0.000 0.216 139 A C 1.873 179.085 177.584 -0.620 0.000 1.181 139 A CA 2.101 53.365 52.037 -1.289 0.000 0.620 139 A CB -0.744 17.346 19.000 -1.516 0.000 0.819 139 A HN 0.295 nan 8.150 nan 0.000 0.442 140 E N 0.106 119.959 120.200 -0.578 0.000 2.107 140 E HA 0.056 4.408 4.350 0.004 0.000 0.191 140 E C 2.200 178.608 176.600 -0.322 0.000 0.982 140 E CA 1.205 57.369 56.400 -0.392 0.000 0.809 140 E CB -0.490 28.983 29.700 -0.378 0.000 0.756 140 E HN 0.557 nan 8.360 nan 0.000 0.459 141 A N 0.786 123.349 122.820 -0.428 0.000 1.902 141 A HA -0.280 4.043 4.320 0.004 0.000 0.217 141 A C 2.195 179.835 177.584 0.093 0.000 1.181 141 A CA 1.819 53.728 52.037 -0.213 0.000 0.623 141 A CB -0.577 18.090 19.000 -0.554 0.000 0.818 141 A HN 0.296 nan 8.150 nan 0.000 0.443 142 Q N -0.590 119.207 119.800 -0.004 0.000 2.119 142 Q HA -0.085 4.257 4.340 0.004 0.000 0.201 142 Q C 2.026 178.106 176.000 0.132 0.000 0.972 142 Q CA 1.580 57.465 55.803 0.136 0.000 0.847 142 Q CB -0.533 28.285 28.738 0.133 0.000 0.903 142 Q HN 0.558 nan 8.270 nan 0.000 0.433 143 G N 0.367 109.169 108.800 0.002 0.000 2.418 143 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 143 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 143 G C 1.443 176.360 174.900 0.029 0.000 1.158 143 G CA 0.911 46.003 45.100 -0.014 0.000 0.771 143 G HN 0.501 nan 8.290 nan 0.000 0.545 144 A N 0.410 123.269 122.820 0.065 0.000 1.873 144 A HA -0.034 4.288 4.320 0.004 0.000 0.215 144 A C 2.182 179.914 177.584 0.248 0.000 1.186 144 A CA 1.511 53.618 52.037 0.117 0.000 0.616 144 A CB -0.890 18.158 19.000 0.080 0.000 0.823 144 A HN 0.628 nan 8.150 nan 0.000 0.442 145 W N 0.832 122.235 121.300 0.171 0.000 2.318 145 W HA -0.203 4.459 4.660 0.003 0.000 0.313 145 W C 1.416 177.908 176.519 -0.046 0.000 1.221 145 W CA 1.870 59.229 57.345 0.023 0.000 1.266 145 W CB -0.312 29.045 29.460 -0.173 0.000 1.150 145 W HN 0.299 nan 8.180 nan 0.000 0.496 146 L N 0.909 122.036 121.223 -0.160 0.000 2.240 146 L HA -0.062 4.280 4.340 0.004 0.000 0.211 146 L C 2.871 179.611 176.870 -0.217 0.000 1.106 146 L CA 0.931 55.593 54.840 -0.296 0.000 0.793 146 L CB -1.174 40.830 42.059 -0.091 0.000 0.927 146 L HN -0.053 nan 8.230 nan 0.000 0.446 147 A N 0.340 123.091 122.820 -0.114 0.000 1.969 147 A HA -0.176 4.147 4.320 0.004 0.000 0.218 147 A C 2.440 179.960 177.584 -0.107 0.000 1.169 147 A CA 2.140 54.125 52.037 -0.087 0.000 0.635 147 A CB -0.664 18.311 19.000 -0.042 0.000 0.810 147 A HN 0.500 nan 8.150 nan 0.000 0.445 148 T N -2.815 111.663 114.554 -0.127 0.000 2.983 148 T HA 0.121 4.473 4.350 0.004 0.000 0.250 148 T C 1.209 175.766 174.700 -0.237 0.000 1.037 148 T CA 0.849 62.876 62.100 -0.121 0.000 1.142 148 T CB -0.204 68.653 68.868 -0.020 0.000 0.876 148 T HN 0.205 nan 8.240 nan 0.000 0.455 149 K N 0.000 120.122 120.400 -0.463 0.000 2.780 149 K HA 0.000 4.322 4.320 0.004 0.000 0.191 149 K CA 0.000 55.936 56.287 -0.585 0.000 0.838 149 K CB 0.000 31.810 32.500 -1.151 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543